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Li12Ca5Mg2

Alexandria ALEX

Alex-ID: agm005685409 · Space group: C2/m (#12)

Basic Information

Formula
Li12Ca5Mg2
Alex-ID
agm005685409
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.19
ų
Cell a
7.7884
Å
Cell b
7.9566
Å
Cell c
9.0435
Å
α angle
63.90
°
β angle
89.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Ca5Mg2
Li
12.00 · 63.2%
Ca
5.00 · 26.3%
Mg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-35.5519
eV
Raw total energy
-35.5519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
12.5228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Li3Ca2Mg Li2Ca Li

Computed at

2023-06-25 22:14:23.497427

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685409).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005685409
data_agm005685409
_cell_length_a     7.78841
_cell_length_b     7.95663
_cell_length_c     9.04345
_cell_angle_alpha  63.90178
_cell_angle_beta   89.03161
_cell_angle_gamma  90.00000
_cell_volume       503.18938
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.09462 0.09146 0.81709 1.00000
  Li2 Li 0.75980 0.32484 0.73457 1.00000
  Li3 Li 0.75980 0.94060 0.73457 1.00000
  Li4 Li 0.33616 0.40804 0.79607 1.00000
  Li5 Li 0.33616 0.79589 0.79607 1.00000
  Li6 Li 0.66237 0.55132 0.89736 1.00000
  Li7 Li 0.33763 0.44868 0.10264 1.00000
  Li8 Li 0.66384 0.59196 0.20393 1.00000
  Li9 Li 0.66384 0.20411 0.20393 1.00000
  Li10 Li 0.24020 0.67516 0.26543 1.00000
  Li11 Li 0.24020 0.05940 0.26543 1.00000
  Li12 Li 0.90538 0.90854 0.18291 1.00000
  Ca1 Ca 0.55680 0.75802 0.48396 1.00000
  Ca2 Ca 0.03290 0.70356 0.59288 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.96710 0.29644 0.40712 1.00000
  Ca5 Ca 0.44320 0.24198 0.51604 1.00000
  Mg1 Mg 0.00000 0.68786 0.00000 1.00000
  Mg2 Mg 1.00000 0.31214 1.00000 1.00000
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